2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one

• ChemBase编号: 845386
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)Cc2c(nc(nc2C)N)C)CCC1
• Canonical SMILES: Nc1nc(C)c(c(n1)C)CC(=O)N1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H24N6O/c1-12-14(13(2)23-20(21)22-12)11-18(27)26-10-6-9-17(26)19-24-15-7-4-5-8-16(15)25(19)3/h4-5,7-8,17H,6,9-11H2,1-3H3,(H2,21,22,23)
• InChIKey: WAGUCUOPTCBTJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]ethanone
• 别名: 4,6-dimethyl-5-{2-[2-(1-methyl-1H-benzimidazol-2-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.97319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1148002
• LogD (pH = 7.4): 1.3620626
• Log P: 1.3658212
• 摩尔折射率: 104.508 cm^3
• 极化性: 40.399967 Å^3
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.35
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 3